4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 701325
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(Cc1nonc1C)C)CC
• InChI: InChI=1S/C17H26N4O3/c1-6-15-13(10-21(7-2)8-3)9-16(23-15)17(22)20(5)11-14-12(4)18-24-19-14/h9H,6-8,10-11H2,1-5H3
• InChIKey: PHZCDXDCKQSDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4005914
• LogD (pH = 7.4): 0.3735415
• Log P: 1.2347417
• 摩尔折射率: 94.0868 cm^3
• 极化性: 34.565327 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.42
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 8